3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid (CHEM027970)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:07:37 UTC
Update Date2016-11-09 01:18:34 UTC
Accession NumberCHEM027970
Identification
Common Name3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
ClassSmall Molecule
Description3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid is a food additive; residue present in orthomycin antibiotics.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoateGenerator
Dichloroisoeverninic acidHMDB
Chemical FormulaC9H8Cl2O4
Average Molecular Mass251.063 g/mol
Monoisotopic Mass249.980 g/mol
CAS Registry Number4101-80-8
IUPAC Name3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
Traditional Name3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
SMILESCOC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O
InChI IdentifierInChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)
InChI KeyOWBYFBKXWVZEQW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • O-methoxybenzoic acid or derivatives
  • 3,5-dichlorobenzoic acid
  • Methoxyphenol
  • Hydroxybenzoic acid
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Phenoxy compound
  • 1,3-dichlorobenzene
  • Anisole
  • Phenol ether
  • M-cresol
  • 2-chlorophenol
  • 2-halophenol
  • Methoxybenzene
  • Benzoyl
  • Alkyl aryl ether
  • Chlorobenzene
  • Toluene
  • Phenol
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.33ALOGPS
logP2.89ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability22 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-1090000000-5f8468e78ffb3e65e177Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-7009000000-727dc2c918af3fe16a1eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-03e93c59b2fc402156ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0090000000-b5432627749babbaf1f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-0290000000-2dd8d37e99c4bbba9ed2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0090000000-57803db2ed7139666c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-437379075ad34ee6e0bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1790000000-d46ddecea2d2ec1b8672Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-b7cf1a6bcd405d8a9608Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0090000000-4f7b8ee1ec3de2a69803Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9110000000-9681e2605c6fb27ec4d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-12cb549ee35fefa6fe60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-c07f9f869f9b207b43d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-4950000000-ca7b8a3a7d0df64739c3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033822
FooDB IDFDB011987
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10311534
ChEBI IDNot Available
PubChem Compound ID21724963
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.